tert-butyl 4-[3-[(1R)-1-pyridin-2-ylethoxy]propyl]piperidine-1-carboxylate

C20H32N2O3 — CID 97176060

IUPACtert-butyl 4-[3-[(1R)-1-pyridin-2-ylethoxy]propyl]piperidine-1-carboxylate
SMILESC[C@@H](OCCCC1CCN(C(=O)OC(C)(C)C)CC1)c1ccccn1
InChIInChI=1S/C20H32N2O3/c1-16(18-9-5-6-12-21-18)24-15-7-8-17-10-13-22(14-11-17)19(23)25-20(2,3)4/h5-6,9,12,16-17H,7-8,10-11,13-15H2,1-4H3/t16-/m1/s1
InChIKeyLXXZINSCVNOQKM-MRXNPFEDSA-N
MW348.49 g/mol
LogP4.59
Rot. Bonds6

About tert-butyl 4-[3-[(1R)-1-pyridin-2-ylethoxy]propyl]piperidine-1-carboxylate

tert-butyl 4-[3-[(1R)-1-pyridin-2-ylethoxy]propyl]piperidine-1-carboxylate (PubChem CID 97176060) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is tert-butyl 4-[3-[(1R)-1-pyridin-2-ylethoxy]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(1R)-1-pyridin-2-ylethoxy]propyl]piperidine-1-carboxylate
PubChem CID97176060
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Nametert-butyl 4-[3-[(1R)-1-pyridin-2-ylethoxy]propyl]piperidine-1-carboxylate
SMILESC[C@@H](OCCCC1CCN(C(=O)OC(C)(C)C)CC1)c1ccccn1
InChIInChI=1S/C20H32N2O3/c1-16(18-9-5-6-12-21-18)24-15-7-8-17-10-13-22(14-11-17)19(23)25-20(2,3)4/h5-6,9,12,16-17H,7-8,10-11,13-15H2,1-4H3/t16-/m1/s1
InChIKeyLXXZINSCVNOQKM-MRXNPFEDSA-N
XLogP4.59
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-[(1S)-1-pyrazin-2-ylethoxy]propyl]piperidine-1-carboxylate
CID 97176061
tert-butyl 3-(1-pyridin-2-ylethoxymethyl)pyrrolidine-1-carboxylate
CID 71633691
tert-butyl 3-[2-(1-pyridin-2-ylethoxy)ethyl]piperidine-1-carboxylate
CID 71633708
tert-butyl 4-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]piperidine-1-carboxylate
CID 97175773
tert-butyl (3R)-3-[[(1R)-1-pyridin-2-ylethoxy]methyl]piperidine-1-carboxylate
CID 97175876
2-[(1S)-1-(3-piperidin-4-ylpropoxy)ethyl]pyridine
CID 97162617
tert-butyl (2S)-2-[[(1S)-1-pyridin-2-ylethoxy]methyl]piperidine-1-carboxylate
CID 97175851
tert-butyl 4-[2-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate
CID 97175994
tert-butyl 3-(3-pyridin-2-yloxypropyl)piperidine-1-carboxylate
CID 71631003
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 3-[methyl(1-pyridin-2-ylethyl)amino]pyrrolidine-1-carboxylate
CID 71633239
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(1R)-1-pyridin-2-ylethoxy]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(1R)-1-pyridin-2-ylethoxy]propyl]piperidine-1-carboxylate (CID 97176060) is tert-butyl 4-[3-[(1R)-1-pyridin-2-ylethoxy]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(1R)-1-pyridin-2-ylethoxy]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(1R)-1-pyridin-2-ylethoxy]propyl]piperidine-1-carboxylate is C[C@@H](OCCCC1CCN(C(=O)OC(C)(C)C)CC1)c1ccccn1.
What is the InChIKey of tert-butyl 4-[3-[(1R)-1-pyridin-2-ylethoxy]propyl]piperidine-1-carboxylate?
The InChIKey is LXXZINSCVNOQKM-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-16(18-9-5-6-12-21-18)24-15-7-8-17-10-13-22(14-11-17)19(23)25-20(2,3)4/h5-6,9,12,16-17H,7-8,10-11,13-15H2,1-4H3/t16-/m1/s1.
What are the key properties of tert-butyl 4-[3-[(1R)-1-pyridin-2-ylethoxy]propyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[(1R)-1-pyridin-2-ylethoxy]propyl]piperidine-1-carboxylate has a molecular weight of 348.49 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(1R)-1-pyridin-2-ylethoxy]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 97176060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).